Fig. 8: Ground state (Td) and low-energy metastable configurations (DX-BB, DX-CCB-α and DX-CCB-β) identified for \({{{{\rm{S}}}}}_{{{{\rm{As}}}}}^{-1}\) and \({{{{\rm{Te}}}}}_{{{{\rm{As}}}}}^{-1}\) in GaAs. | npj Computational Materials

Fig. 8: Ground state (Td) and low-energy metastable configurations (DX-BB, DX-CCB-α and DX-CCB-β) identified for \({{{{\rm{S}}}}}_{{{{\rm{As}}}}}^{-1}\) and \({{{{\rm{Te}}}}}_{{{{\rm{As}}}}}^{-1}\) in GaAs.

From: Identifying the ground state structures of point defects in solids

Fig. 8

In the DX-BB configuration, a dopant-Ga bond is broken, while the DX-CCB configurations correspond to cation-cation bond (CCB) formation. S in yellow, Te in gold, Ga in green and As in purple.

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